N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C29H36N4O6 — CID 3216612

About N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3216612) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

• Compound Name: N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• PubChem CID: 3216612
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
• SMILES: COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cc(C)ccc2OC)cc1
• InChI: InChI=1S/C29H36N4O6/c1-18-8-13-23(38-7)22(16-18)33(26(35)15-14-25(34)30-24-17-19(2)39-32-24)27(28(36)31-29(3,4)5)20-9-11-21(37-6)12-10-20/h8-13,16-17,27H,14-15H2,1-7H3,(H,31,36)(H,30,32,34)
• InChIKey: MJUBFHLLSYBRRO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The IUPAC name of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3216612) is N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cc(C)ccc2OC)cc1.

What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

The InChIKey is MJUBFHLLSYBRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-18-8-13-23(38-7)22(16-18)33(26(35)15-14-25(34)30-24-17-19(2)39-32-24)27(28(36)31-29(3,4)5)20-9-11-21(37-6)12-10-20/h8-13,16-17,27H,14-15H2,1-7H3,(H,31,36)(H,30,32,34).

What are the key properties of N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?

N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 536.63 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(2-methoxy-5-methylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3216612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).